(12R)-8-(1-cyclopentylpiperidin-4-yl)-4-methyl-12-[[1-(pyridin-3-ylmethyl)triazol-4-yl]methyl]-3-thia-8,11,14,19-tetrazatricyclo[12.2.2.12,5]nonadeca-2(19),4-diene-7,10,13-trione

C34H45N9O3S — CID 154813692

IUPAC(12R)-8-(1-cyclopentylpiperidin-4-yl)-4-methyl-12-[[1-(pyridin-3-ylmethyl)triazol-4-yl]methyl]-3-thia-8,11,14,19-tetrazatricyclo[12.2.2.12,5]nonadeca-2(19),4-diene-7,10,13-trione
SMILESCc1sc2nc1CC(=O)N(C1CCN(C3CCCC3)CC1)CC(=O)N[C@H](Cc1cn(Cc3cccnc3)nn1)C(=O)N1CCC2CC1
InChIInChI=1S/C34H45N9O3S/c1-23-29-18-32(45)43(28-10-15-40(16-11-28)27-6-2-3-7-27)22-31(44)36-30(34(46)41-13-8-25(9-14-41)33(37-29)47-23)17-26-21-42(39-38-26)20-24-5-4-12-35-19-24/h4-5,12,19,21,25,27-28,30H,2-3,6-11,13-18,20,22H2,1H3,(H,36,44)/t30-/m1/s1
InChIKeyCKQTYKJYXZTSNY-SSEXGKCCSA-N
MW659.86 g/mol
LogP2.71
Rot. Bonds6

About (12R)-8-(1-cyclopentylpiperidin-4-yl)-4-methyl-12-[[1-(pyridin-3-ylmethyl)triazol-4-yl]methyl]-3-thia-8,11,14,19-tetrazatricyclo[12.2.2.12,5]nonadeca-2(19),4-diene-7,10,13-trione

(12R)-8-(1-cyclopentylpiperidin-4-yl)-4-methyl-12-[[1-(pyridin-3-ylmethyl)triazol-4-yl]methyl]-3-thia-8,11,14,19-tetrazatricyclo[12.2.2.12,5]nonadeca-2(19),4-diene-7,10,13-trione (PubChem CID 154813692) has the molecular formula C34H45N9O3S and a molecular weight of 659.86 g/mol. Its IUPAC name is (12R)-8-(1-cyclopentylpiperidin-4-yl)-4-methyl-12-[[1-(pyridin-3-ylmethyl)triazol-4-yl]methyl]-3-thia-8,11,14,19-tetrazatricyclo[12.2.2.12,5]nonadeca-2(19),4-diene-7,10,13-trione.

Molecular Properties

Compound Name(12R)-8-(1-cyclopentylpiperidin-4-yl)-4-methyl-12-[[1-(pyridin-3-ylmethyl)triazol-4-yl]methyl]-3-thia-8,11,14,19-tetrazatricyclo[12.2.2.12,5]nonadeca-2(19),4-diene-7,10,13-trione
PubChem CID154813692
Molecular FormulaC34H45N9O3S
Molecular Weight659.86 g/mol
Exact Mass659.34
IUPAC Name(12R)-8-(1-cyclopentylpiperidin-4-yl)-4-methyl-12-[[1-(pyridin-3-ylmethyl)triazol-4-yl]methyl]-3-thia-8,11,14,19-tetrazatricyclo[12.2.2.12,5]nonadeca-2(19),4-diene-7,10,13-trione
SMILESCc1sc2nc1CC(=O)N(C1CCN(C3CCCC3)CC1)CC(=O)N[C@H](Cc1cn(Cc3cccnc3)nn1)C(=O)N1CCC2CC1
InChIInChI=1S/C34H45N9O3S/c1-23-29-18-32(45)43(28-10-15-40(16-11-28)27-6-2-3-7-27)22-31(44)36-30(34(46)41-13-8-25(9-14-41)33(37-29)47-23)17-26-21-42(39-38-26)20-24-5-4-12-35-19-24/h4-5,12,19,21,25,27-28,30H,2-3,6-11,13-18,20,22H2,1H3,(H,36,44)/t30-/m1/s1
InChIKeyCKQTYKJYXZTSNY-SSEXGKCCSA-N
XLogP2.71
TPSA129.45 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500659.86
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze (12R)-8-(1-cyclopentylpiperidin-4-yl)-4-methyl-12-[[1-(pyridin-3-ylmethyl)triazol-4-yl]methyl]-3-thia-8,11,14,19-tetrazatricyclo[12.2.2.12,5]nonadeca-2(19),4-diene-7,10,13-trione with MolForge

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Related Compounds

N-[(4-methyl-1,3-thiazol-2-yl)methyl]-1'-(pyridin-3-ylmethyl)-1,4'-bipiperidine-3-carboxamide
CID 70710357
2-(4-morpholinyl)-N-{[2-(2-pyrazinyl)-1,3-thiazol-4-yl]methyl}-2-(3-pyridinyl)acetamide
CID 72889488
3,3-dimethyl-6-oxo-1-{4-[4-(pyridin-2-yl)-1,3-thiazol-2-yl]butyl}-N-[(pyridin-3-yl)methyl]piperidine-2-carboxamide
CID 177694423
(13R)-13-[[1-(4-fluorophenyl)triazol-4-yl]methyl]-1',4-dimethylspiro[3-thia-8,12,15,20-tetrazatricyclo[13.2.2.12,5]icosa-2(20),4-diene-9,4'-piperidine]-7,11,14-trione
CID 154813726
(9R,12S,20S,22S)-11-cyclopentyl-20-[4-(4-fluorophenyl)triazol-1-yl]-4-methyl-3-thia-8,11,14,18,24,32-hexazahexacyclo[22.2.2.214,17.12,5.19,12.018,22]dotriaconta-2(32),4-diene-7,13,23-trione
CID 154813887
(9R,12S,20S,22S)-20-[4-(4-fluorophenyl)triazol-1-yl]-4-methyl-11-[(4-methylsulfonylphenyl)methyl]-3-thia-8,11,14,18,24,32-hexazahexacyclo[22.2.2.214,17.12,5.19,12.018,22]dotriaconta-2(32),4-diene-7,13,23-trione
CID 154813890
(9S,12S,20S,22S)-20-[4-(4-fluorophenyl)triazol-1-yl]-4-methyl-11-[(4-methylsulfonylphenyl)methyl]-3-thia-8,11,14,18,24,32-hexazahexacyclo[22.2.2.214,17.12,5.19,12.018,22]dotriaconta-2(32),4-diene-7,13,23-trione
CID 177677672
N-[1-[[1-methyl-3-(4-methyl-1,3-thiazol-5-yl)pyrazol-5-yl]methyl]piperidin-4-yl]-2-pyridin-3-ylacetamide
CID 92598617
1-Butyl-3-(2-methylpropyl)-9-[(2-pyridin-4-yl-1,3-thiazol-4-yl)methyl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione
CID 21927548
(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-N-(4-phenyl-2-pyridin-2-yl-1,3-thiazol-5-yl)pyrrolidine-2-carboxamide
CID 46940663
(2S)-N-[(1S)-1-(1-acetylpiperidin-4-yl)-2-oxo-2-[(2S)-2-(4-phenyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)pyrrolidin-1-yl]ethyl]-2-(methylamino)propanamide
CID 57856551
(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-N-(4-phenyl-2-pyridin-3-yl-1,3-thiazol-5-yl)pyrrolidine-2-carboxamide
CID 58911818

Frequently Asked Questions

What is the IUPAC name of (12R)-8-(1-cyclopentylpiperidin-4-yl)-4-methyl-12-[[1-(pyridin-3-ylmethyl)triazol-4-yl]methyl]-3-thia-8,11,14,19-tetrazatricyclo[12.2.2.12,5]nonadeca-2(19),4-diene-7,10,13-trione?
The IUPAC name of (12R)-8-(1-cyclopentylpiperidin-4-yl)-4-methyl-12-[[1-(pyridin-3-ylmethyl)triazol-4-yl]methyl]-3-thia-8,11,14,19-tetrazatricyclo[12.2.2.12,5]nonadeca-2(19),4-diene-7,10,13-trione (CID 154813692) is (12R)-8-(1-cyclopentylpiperidin-4-yl)-4-methyl-12-[[1-(pyridin-3-ylmethyl)triazol-4-yl]methyl]-3-thia-8,11,14,19-tetrazatricyclo[12.2.2.12,5]nonadeca-2(19),4-diene-7,10,13-trione.
What is the SMILES notation for (12R)-8-(1-cyclopentylpiperidin-4-yl)-4-methyl-12-[[1-(pyridin-3-ylmethyl)triazol-4-yl]methyl]-3-thia-8,11,14,19-tetrazatricyclo[12.2.2.12,5]nonadeca-2(19),4-diene-7,10,13-trione?
The canonical SMILES for (12R)-8-(1-cyclopentylpiperidin-4-yl)-4-methyl-12-[[1-(pyridin-3-ylmethyl)triazol-4-yl]methyl]-3-thia-8,11,14,19-tetrazatricyclo[12.2.2.12,5]nonadeca-2(19),4-diene-7,10,13-trione is Cc1sc2nc1CC(=O)N(C1CCN(C3CCCC3)CC1)CC(=O)N[C@H](Cc1cn(Cc3cccnc3)nn1)C(=O)N1CCC2CC1.
What is the InChIKey of (12R)-8-(1-cyclopentylpiperidin-4-yl)-4-methyl-12-[[1-(pyridin-3-ylmethyl)triazol-4-yl]methyl]-3-thia-8,11,14,19-tetrazatricyclo[12.2.2.12,5]nonadeca-2(19),4-diene-7,10,13-trione?
The InChIKey is CKQTYKJYXZTSNY-SSEXGKCCSA-N. The full InChI is InChI=1S/C34H45N9O3S/c1-23-29-18-32(45)43(28-10-15-40(16-11-28)27-6-2-3-7-27)22-31(44)36-30(34(46)41-13-8-25(9-14-41)33(37-29)47-23)17-26-21-42(39-38-26)20-24-5-4-12-35-19-24/h4-5,12,19,21,25,27-28,30H,2-3,6-11,13-18,20,22H2,1H3,(H,36,44)/t30-/m1/s1.
What are the key properties of (12R)-8-(1-cyclopentylpiperidin-4-yl)-4-methyl-12-[[1-(pyridin-3-ylmethyl)triazol-4-yl]methyl]-3-thia-8,11,14,19-tetrazatricyclo[12.2.2.12,5]nonadeca-2(19),4-diene-7,10,13-trione?
(12R)-8-(1-cyclopentylpiperidin-4-yl)-4-methyl-12-[[1-(pyridin-3-ylmethyl)triazol-4-yl]methyl]-3-thia-8,11,14,19-tetrazatricyclo[12.2.2.12,5]nonadeca-2(19),4-diene-7,10,13-trione has a molecular weight of 659.86 g/mol, XLogP of 2.71, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (12R)-8-(1-cyclopentylpiperidin-4-yl)-4-methyl-12-[[1-(pyridin-3-ylmethyl)triazol-4-yl]methyl]-3-thia-8,11,14,19-tetrazatricyclo[12.2.2.12,5]nonadeca-2(19),4-diene-7,10,13-trione is sourced from PubChem (CID 154813692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).